ethyl 4-[4-bromo-2-(ethylamino)phenoxy]butanoate

C14H20BrNO3 — CID 163273206

IUPACethyl 4-[4-bromo-2-(ethylamino)phenoxy]butanoate
SMILESCCNc1cc(Br)ccc1OCCCC(=O)OCC
InChIInChI=1S/C14H20BrNO3/c1-3-16-12-10-11(15)7-8-13(12)19-9-5-6-14(17)18-4-2/h7-8,10,16H,3-6,9H2,1-2H3
InChIKeyRBCXHLKHFQIJMT-UHFFFAOYSA-N
MW330.22 g/mol
LogP3.60
Rot. Bonds8

About ethyl 4-[4-bromo-2-(ethylamino)phenoxy]butanoate

ethyl 4-[4-bromo-2-(ethylamino)phenoxy]butanoate (PubChem CID 163273206) has the molecular formula C14H20BrNO3 and a molecular weight of 330.22 g/mol. Its IUPAC name is ethyl 4-[4-bromo-2-(ethylamino)phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-bromo-2-(ethylamino)phenoxy]butanoate
PubChem CID163273206
Molecular FormulaC14H20BrNO3
Molecular Weight330.22 g/mol
Exact Mass329.06
IUPAC Nameethyl 4-[4-bromo-2-(ethylamino)phenoxy]butanoate
SMILESCCNc1cc(Br)ccc1OCCCC(=O)OCC
InChIInChI=1S/C14H20BrNO3/c1-3-16-12-10-11(15)7-8-13(12)19-9-5-6-14(17)18-4-2/h7-8,10,16H,3-6,9H2,1-2H3
InChIKeyRBCXHLKHFQIJMT-UHFFFAOYSA-N
XLogP3.60
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(5-bromo-2-methoxyanilino)propanoate
CID 54968019
ethyl 6-(4-bromo-2-carbamothioylphenoxy)hexanoate
CID 83136096
ethyl 4-(2-bromo-4-chlorophenoxy)butanoate
CID 91657428
ethyl 3-(4-bromo-2-formylphenoxy)propanoate
CID 91656144
ethyl 4-(2-bromophenoxy)butanoate
CID 15070114
methyl 4-(2,4-dibromophenoxy)butanoate
CID 43378226
ethyl 4-[2-(1H-benzimidazol-2-yl)-4-bromophenoxy]butanoate
CID 168554935
ethyl 4-(4-bromo-2-carbamoylanilino)butanoate
CID 114890139
ethyl 4-[7-(4-ethoxy-4-oxobutoxy)-3,6,10,11-tetrapentoxytriphenylen-2-yl]oxybutanoate
CID 86346201
ethyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 25286
methyl 4-(4-bromo-2-fluorophenoxy)butanoate
CID 43378172
methyl 4-(4-ethoxy-4-oxobutoxy)-3-methoxybenzoate
CID 164672797

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-bromo-2-(ethylamino)phenoxy]butanoate?
The IUPAC name of ethyl 4-[4-bromo-2-(ethylamino)phenoxy]butanoate (CID 163273206) is ethyl 4-[4-bromo-2-(ethylamino)phenoxy]butanoate.
What is the SMILES notation for ethyl 4-[4-bromo-2-(ethylamino)phenoxy]butanoate?
The canonical SMILES for ethyl 4-[4-bromo-2-(ethylamino)phenoxy]butanoate is CCNc1cc(Br)ccc1OCCCC(=O)OCC.
What is the InChIKey of ethyl 4-[4-bromo-2-(ethylamino)phenoxy]butanoate?
The InChIKey is RBCXHLKHFQIJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3/c1-3-16-12-10-11(15)7-8-13(12)19-9-5-6-14(17)18-4-2/h7-8,10,16H,3-6,9H2,1-2H3.
What are the key properties of ethyl 4-[4-bromo-2-(ethylamino)phenoxy]butanoate?
ethyl 4-[4-bromo-2-(ethylamino)phenoxy]butanoate has a molecular weight of 330.22 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-bromo-2-(ethylamino)phenoxy]butanoate is sourced from PubChem (CID 163273206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).